Showing metabocard for Verbascotetrose (HMDB0303021)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-23 22:40:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-23 22:40:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0303021 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Verbascotetrose | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Verbascotetrose is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Verbascotetrose is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbascotetrose can be found in cocoa bean, which makes verbascotetrose a potential biomarker for the consumption of this food product. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0303021 (Verbascotetrose)Mrv0541 02241223332D 45 48 0 0 0 0 999 V2000 -6.7913 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6595 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 0.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 1.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6204 0.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8365 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8365 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6204 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 0.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -1.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3112 -1.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 -1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 0.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 1.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 -1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7498 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 -1.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0979 0.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7920 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5308 1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 39 1 0 0 0 0 33 34 1 0 0 0 0 33 44 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END 3D MOL for HMDB0303021 (Verbascotetrose)HMDB0303021 RDKit 3D Verbascotetrose 87 90 0 0 0 0 0 0 0 0999 V2000 9.4656 1.4982 1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 1.5564 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6797 1.4422 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 1.5130 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 0.2688 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 0.2508 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -0.5765 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -0.5972 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -1.0318 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -1.9789 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -1.5138 1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -1.4492 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 -0.5563 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.5177 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -0.0806 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 0.0261 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 -0.8365 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -0.8036 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5979 -1.1123 -1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2988 -0.1063 -1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8152 -0.4928 -3.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9420 1.2186 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7304 1.7059 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7861 1.1609 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0845 2.4692 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1334 0.3939 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2828 1.1890 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 1.2518 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 2.1509 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 1.8264 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 2.0224 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 0.8402 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 1.2391 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -3.2125 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 -3.5123 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -2.8853 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -3.3071 1.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -1.4033 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.1729 3.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -0.2612 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 0.5568 -3.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5424 -0.3895 -2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 0.2175 -3.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 0.1316 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 0.3647 -1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9405 2.2274 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6605 0.7057 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 2.4717 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 2.2636 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 -0.4247 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -0.2768 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -1.6050 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 0.4436 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -2.2447 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -2.4727 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.0292 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -0.8859 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 -0.8449 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 -1.8833 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 -0.5219 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8336 -1.6871 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2125 -0.0210 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6983 -0.9222 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1507 2.0066 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5324 2.1798 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7554 0.6683 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 2.7257 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9902 0.1266 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4019 1.0239 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 1.1227 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 3.0177 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 2.7844 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.2008 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.8662 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 1.5694 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -4.0923 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -3.9200 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -3.3827 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -4.0744 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -1.0440 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -0.2340 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 -1.2804 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 1.2065 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8438 -1.4748 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -0.3070 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2378 -0.5830 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6696 1.2311 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 15 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 10 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 5 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 3 1 0 38 8 1 0 32 13 1 0 26 18 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 5 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 10 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 15 58 1 0 17 59 1 0 17 60 1 0 18 61 1 0 20 62 1 0 21 63 1 0 22 64 1 0 23 65 1 0 24 66 1 0 25 67 1 0 26 68 1 0 27 69 1 0 28 70 1 0 29 71 1 0 30 72 1 0 31 73 1 0 32 74 1 0 33 75 1 0 34 76 1 0 35 77 1 0 36 78 1 0 37 79 1 0 38 80 1 0 39 81 1 0 40 82 1 0 41 83 1 0 42 84 1 0 43 85 1 0 44 86 1 0 45 87 1 0 M END 3D SDF for HMDB0303021 (Verbascotetrose)Mrv0541 02241223332D 45 48 0 0 0 0 999 V2000 -6.7913 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6595 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 0.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 1.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6204 0.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8365 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8365 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6204 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 0.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -1.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3112 -1.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 -1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 0.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 1.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 -1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7498 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 -1.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0979 0.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7920 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5308 1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 39 1 0 0 0 0 33 34 1 0 0 0 0 33 44 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > <DATABASE_ID> HMDB0303021 > <DATABASE_NAME> hmdb > <SMILES> OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2 > <INCHI_KEY> DFKPJBWUFOESDV-UHFFFAOYSA-N > <FORMULA> C24H42O21 > <MOLECULAR_WEIGHT> 666.5777 > <EXACT_MASS> 666.221858406 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 62.83811772320166 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol > <ALOGPS_LOGP> -2.73 > <JCHEM_LOGP> -8.245046155 > <ALOGPS_LOGS> -0.36 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.866344592795102 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.192686037297033 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786130721304886 > <JCHEM_POLAR_SURFACE_AREA> 347.83000000000004 > <JCHEM_REFRACTIVITY> 133.16329999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.92e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0303021 (Verbascotetrose)HMDB0303021 RDKit 3D Verbascotetrose 87 90 0 0 0 0 0 0 0 0999 V2000 9.4656 1.4982 1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 1.5564 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6797 1.4422 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 1.5130 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 0.2688 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 0.2508 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -0.5765 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -0.5972 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -1.0318 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -1.9789 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -1.5138 1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -1.4492 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 -0.5563 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.5177 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -0.0806 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 0.0261 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 -0.8365 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -0.8036 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5979 -1.1123 -1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2988 -0.1063 -1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8152 -0.4928 -3.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9420 1.2186 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7304 1.7059 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7861 1.1609 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0845 2.4692 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1334 0.3939 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2828 1.1890 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 1.2518 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 2.1509 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 1.8264 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 2.0224 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 0.8402 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 1.2391 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -3.2125 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 -3.5123 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -2.8853 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -3.3071 1.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -1.4033 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.1729 3.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -0.2612 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 0.5568 -3.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5424 -0.3895 -2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 0.2175 -3.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 0.1316 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 0.3647 -1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9405 2.2274 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6605 0.7057 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 2.4717 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 2.2636 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 -0.4247 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -0.2768 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -1.6050 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 0.4436 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -2.2447 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -2.4727 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.0292 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -0.8859 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 -0.8449 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 -1.8833 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 -0.5219 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8336 -1.6871 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2125 -0.0210 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6983 -0.9222 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1507 2.0066 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5324 2.1798 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7554 0.6683 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 2.7257 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9902 0.1266 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4019 1.0239 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 1.1227 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 3.0177 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 2.7844 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.2008 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.8662 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 1.5694 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -4.0923 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -3.9200 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -3.3827 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -4.0744 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -1.0440 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -0.2340 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 -1.2804 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 1.2065 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8438 -1.4748 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -0.3070 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2378 -0.5830 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6696 1.2311 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 15 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 10 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 5 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 3 1 0 38 8 1 0 32 13 1 0 26 18 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 5 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 10 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 15 58 1 0 17 59 1 0 17 60 1 0 18 61 1 0 20 62 1 0 21 63 1 0 22 64 1 0 23 65 1 0 24 66 1 0 25 67 1 0 26 68 1 0 27 69 1 0 28 70 1 0 29 71 1 0 30 72 1 0 31 73 1 0 32 74 1 0 33 75 1 0 34 76 1 0 35 77 1 0 36 78 1 0 37 79 1 0 38 80 1 0 39 81 1 0 40 82 1 0 41 83 1 0 42 84 1 0 43 85 1 0 44 86 1 0 45 87 1 0 M END PDB for HMDB0303021 (Verbascotetrose)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 -12.677 -1.218 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -11.702 -0.082 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -10.564 -1.218 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -6.663 -2.518 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.176 -1.380 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.663 0.080 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -8.127 0.568 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -10.890 2.357 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -12.027 1.219 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -13.491 1.706 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -13.978 3.169 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 -16.091 1.056 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -14.628 0.568 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -14.141 -0.892 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -14.628 -2.031 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -16.091 -1.218 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -4.876 -1.706 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.737 -0.568 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.462 -1.544 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.950 -2.681 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.437 -1.544 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.950 0.080 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 0.488 0.406 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -3.087 1.869 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.063 0.732 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.526 1.219 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.014 2.681 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 3.901 -1.868 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 4.876 -0.730 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 9.914 -2.518 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 11.378 -3.169 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.865 -2.031 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.540 -0.568 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 10.078 -0.243 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 5.526 1.706 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 4.551 0.568 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.087 1.056 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 2.601 2.519 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 13.329 -2.356 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 14.466 -1.380 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 16.091 -2.194 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 15.116 1.219 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 13.978 0.080 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.678 0.568 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 12.191 1.869 0.000 0.00 0.00 O+0 CONECT 1 2 14 CONECT 2 1 3 9 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 17 CONECT 6 5 7 26 CONECT 7 6 CONECT 8 9 CONECT 9 2 8 10 CONECT 10 9 11 13 CONECT 11 10 CONECT 12 13 CONECT 13 10 12 14 CONECT 14 1 13 15 CONECT 15 14 16 CONECT 16 15 CONECT 17 5 18 CONECT 18 17 19 25 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 28 CONECT 22 21 23 37 CONECT 23 22 CONECT 24 25 CONECT 25 18 24 26 CONECT 26 6 25 27 CONECT 27 26 CONECT 28 21 29 CONECT 29 28 30 36 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 39 CONECT 33 32 34 44 CONECT 34 33 CONECT 35 36 CONECT 36 29 35 37 CONECT 37 22 36 38 CONECT 38 37 CONECT 39 32 40 CONECT 40 39 41 43 CONECT 41 40 CONECT 42 43 CONECT 43 40 42 44 CONECT 44 33 43 45 CONECT 45 44 MASTER 0 0 0 0 0 0 0 0 45 0 96 0 END 3D PDB for HMDB0303021 (Verbascotetrose)COMPND HMDB0303021 HETATM 1 O1 UNL 1 9.466 1.498 1.269 1.00 0.00 O HETATM 2 C1 UNL 1 8.086 1.556 1.105 1.00 0.00 C HETATM 3 C2 UNL 1 7.680 1.442 -0.360 1.00 0.00 C HETATM 4 O2 UNL 1 6.294 1.513 -0.388 1.00 0.00 O HETATM 5 C3 UNL 1 5.713 0.269 -0.632 1.00 0.00 C HETATM 6 O3 UNL 1 4.365 0.251 -0.351 1.00 0.00 O HETATM 7 C4 UNL 1 4.071 -0.577 0.702 1.00 0.00 C HETATM 8 C5 UNL 1 2.591 -0.597 1.013 1.00 0.00 C HETATM 9 O4 UNL 1 1.823 -1.032 -0.036 1.00 0.00 O HETATM 10 C6 UNL 1 0.870 -1.979 0.284 1.00 0.00 C HETATM 11 O5 UNL 1 -0.012 -1.514 1.218 1.00 0.00 O HETATM 12 C7 UNL 1 -1.329 -1.449 0.857 1.00 0.00 C HETATM 13 C8 UNL 1 -1.650 -0.556 -0.296 1.00 0.00 C HETATM 14 O6 UNL 1 -2.964 -0.518 -0.665 1.00 0.00 O HETATM 15 C9 UNL 1 -3.774 -0.081 0.349 1.00 0.00 C HETATM 16 O7 UNL 1 -5.113 0.026 -0.045 1.00 0.00 O HETATM 17 C10 UNL 1 -5.930 -0.837 0.649 1.00 0.00 C HETATM 18 C11 UNL 1 -7.377 -0.804 0.270 1.00 0.00 C HETATM 19 O8 UNL 1 -7.598 -1.112 -1.067 1.00 0.00 O HETATM 20 C12 UNL 1 -7.299 -0.106 -1.944 1.00 0.00 C HETATM 21 O9 UNL 1 -7.815 -0.493 -3.203 1.00 0.00 O HETATM 22 C13 UNL 1 -7.942 1.219 -1.610 1.00 0.00 C HETATM 23 O10 UNL 1 -8.730 1.706 -2.653 1.00 0.00 O HETATM 24 C14 UNL 1 -8.786 1.161 -0.376 1.00 0.00 C HETATM 25 O11 UNL 1 -9.085 2.469 0.004 1.00 0.00 O HETATM 26 C15 UNL 1 -8.133 0.394 0.754 1.00 0.00 C HETATM 27 O12 UNL 1 -7.283 1.189 1.504 1.00 0.00 O HETATM 28 C16 UNL 1 -3.356 1.252 0.918 1.00 0.00 C HETATM 29 O13 UNL 1 -4.394 2.151 1.079 1.00 0.00 O HETATM 30 C17 UNL 1 -2.256 1.826 0.048 1.00 0.00 C HETATM 31 O14 UNL 1 -2.679 2.022 -1.259 1.00 0.00 O HETATM 32 C18 UNL 1 -1.112 0.840 0.045 1.00 0.00 C HETATM 33 O15 UNL 1 -0.113 1.239 -0.846 1.00 0.00 O HETATM 34 C19 UNL 1 1.625 -3.213 0.747 1.00 0.00 C HETATM 35 O16 UNL 1 2.561 -3.512 -0.242 1.00 0.00 O HETATM 36 C20 UNL 1 2.381 -2.885 2.006 1.00 0.00 C HETATM 37 O17 UNL 1 3.725 -3.307 1.918 1.00 0.00 O HETATM 38 C21 UNL 1 2.421 -1.403 2.280 1.00 0.00 C HETATM 39 O18 UNL 1 3.555 -1.173 3.092 1.00 0.00 O HETATM 40 C22 UNL 1 6.052 -0.261 -1.993 1.00 0.00 C HETATM 41 O19 UNL 1 5.586 0.557 -3.018 1.00 0.00 O HETATM 42 C23 UNL 1 7.542 -0.390 -2.095 1.00 0.00 C HETATM 43 O20 UNL 1 7.989 0.217 -3.268 1.00 0.00 O HETATM 44 C24 UNL 1 8.207 0.132 -0.873 1.00 0.00 C HETATM 45 O21 UNL 1 9.563 0.365 -1.209 1.00 0.00 O HETATM 46 H1 UNL 1 9.941 2.227 0.829 1.00 0.00 H HETATM 47 H2 UNL 1 7.660 0.706 1.702 1.00 0.00 H HETATM 48 H3 UNL 1 7.692 2.472 1.579 1.00 0.00 H HETATM 49 H4 UNL 1 8.185 2.264 -0.897 1.00 0.00 H HETATM 50 H5 UNL 1 6.211 -0.425 0.103 1.00 0.00 H HETATM 51 H6 UNL 1 4.630 -0.277 1.590 1.00 0.00 H HETATM 52 H7 UNL 1 4.431 -1.605 0.434 1.00 0.00 H HETATM 53 H8 UNL 1 2.282 0.444 1.249 1.00 0.00 H HETATM 54 H9 UNL 1 0.350 -2.245 -0.674 1.00 0.00 H HETATM 55 H10 UNL 1 -1.767 -2.473 0.746 1.00 0.00 H HETATM 56 H11 UNL 1 -1.866 -1.029 1.762 1.00 0.00 H HETATM 57 H12 UNL 1 -1.052 -0.886 -1.192 1.00 0.00 H HETATM 58 H13 UNL 1 -3.756 -0.845 1.150 1.00 0.00 H HETATM 59 H14 UNL 1 -5.558 -1.883 0.652 1.00 0.00 H HETATM 60 H15 UNL 1 -5.883 -0.522 1.732 1.00 0.00 H HETATM 61 H16 UNL 1 -7.834 -1.687 0.822 1.00 0.00 H HETATM 62 H17 UNL 1 -6.213 -0.021 -2.096 1.00 0.00 H HETATM 63 H18 UNL 1 -8.698 -0.922 -3.097 1.00 0.00 H HETATM 64 H19 UNL 1 -7.151 2.007 -1.447 1.00 0.00 H HETATM 65 H20 UNL 1 -9.532 2.180 -2.286 1.00 0.00 H HETATM 66 H21 UNL 1 -9.755 0.668 -0.606 1.00 0.00 H HETATM 67 H22 UNL 1 -8.654 2.726 0.853 1.00 0.00 H HETATM 68 H23 UNL 1 -8.990 0.127 1.442 1.00 0.00 H HETATM 69 H24 UNL 1 -7.402 1.024 2.453 1.00 0.00 H HETATM 70 H25 UNL 1 -2.901 1.123 1.939 1.00 0.00 H HETATM 71 H26 UNL 1 -4.149 3.018 0.668 1.00 0.00 H HETATM 72 H27 UNL 1 -1.960 2.784 0.474 1.00 0.00 H HETATM 73 H28 UNL 1 -3.640 2.201 -1.328 1.00 0.00 H HETATM 74 H29 UNL 1 -0.662 0.866 1.061 1.00 0.00 H HETATM 75 H30 UNL 1 -0.574 1.569 -1.649 1.00 0.00 H HETATM 76 H31 UNL 1 0.961 -4.092 0.847 1.00 0.00 H HETATM 77 H32 UNL 1 2.064 -3.920 -0.997 1.00 0.00 H HETATM 78 H33 UNL 1 1.971 -3.383 2.907 1.00 0.00 H HETATM 79 H34 UNL 1 3.910 -4.074 2.501 1.00 0.00 H HETATM 80 H35 UNL 1 1.560 -1.044 2.880 1.00 0.00 H HETATM 81 H36 UNL 1 3.492 -0.234 3.434 1.00 0.00 H HETATM 82 H37 UNL 1 5.608 -1.280 -2.066 1.00 0.00 H HETATM 83 H38 UNL 1 6.283 1.206 -3.241 1.00 0.00 H HETATM 84 H39 UNL 1 7.844 -1.475 -2.185 1.00 0.00 H HETATM 85 H40 UNL 1 7.578 -0.307 -4.014 1.00 0.00 H HETATM 86 H41 UNL 1 8.238 -0.583 -0.038 1.00 0.00 H HETATM 87 H42 UNL 1 9.670 1.231 -1.676 1.00 0.00 H CONECT 1 2 46 CONECT 2 3 47 48 CONECT 3 4 44 49 CONECT 4 5 CONECT 5 6 40 50 CONECT 6 7 CONECT 7 8 51 52 CONECT 8 9 38 53 CONECT 9 10 CONECT 10 11 34 54 CONECT 11 12 CONECT 12 13 55 56 CONECT 13 14 32 57 CONECT 14 15 CONECT 15 16 28 58 CONECT 16 17 CONECT 17 18 59 60 CONECT 18 19 26 61 CONECT 19 20 CONECT 20 21 22 62 CONECT 21 63 CONECT 22 23 24 64 CONECT 23 65 CONECT 24 25 26 66 CONECT 25 67 CONECT 26 27 68 CONECT 27 69 CONECT 28 29 30 70 CONECT 29 71 CONECT 30 31 32 72 CONECT 31 73 CONECT 32 33 74 CONECT 33 75 CONECT 34 35 36 76 CONECT 35 77 CONECT 36 37 38 78 CONECT 37 79 CONECT 38 39 80 CONECT 39 81 CONECT 40 41 42 82 CONECT 41 83 CONECT 42 43 44 84 CONECT 43 85 CONECT 44 45 86 CONECT 45 87 END SMILES for HMDB0303021 (Verbascotetrose)OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0303021 (Verbascotetrose)InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2 3D Structure for HMDB0303021 (Verbascotetrose) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H42O21 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 666.5777 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 666.221858406 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DFKPJBWUFOESDV-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oligosaccharides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB007314 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 13938911 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |